Showing metabocard for TG(14:1(9Z)/15:0/20:1(11Z))[iso6] (BMDB0063182)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-08-29 17:17:56 UTC
Update Date2020-06-04 20:23:38 UTC
BMDB IDBMDB0063182
Secondary Accession Numbers
  • BMDB63182
Metabolite Identification
Common NameTG(14:1(9Z)/15:0/20:1(11Z))[iso6]
DescriptionTG(14:1(9Z)/15:0/20:1(11Z))[iso6] belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Thus, TG(14:1(9Z)/15:0/20:1(11Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(14:1(9Z)/15:0/20:1(11Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z-Tetradecenoyl)-2-pentadecanoyl-3-(11-eicosenoyl)-glycerolHMDB
1-Myristoleoyl-2-pentadecanoyl-3-eicosenoyl-glycerolHMDB
TAG(14:1/15:0/20:1)HMDB
TAG(49:2)HMDB
TG(14:1/15:0/20:1)HMDB
TG(49:2)HMDB
Tracylglycerol(14:1/15:0/20:1)HMDB
Tracylglycerol(49:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(14:1(9Z)/15:0/20:1(11Z))Lipid Annotator
Chemical FormulaC52H96O6
Average Molecular Weight817.334
Monoisotopic Molecular Weight816.720690811
IUPAC Name(2R)-2-(pentadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl (11Z)-icos-11-enoate
Traditional Name(2R)-2-(pentadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl (11Z)-icos-11-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C52H96O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-31-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-30-23-20-17-14-11-8-5-2/h15,18,24-25,49H,4-14,16-17,19-23,26-48H2,1-3H3/b18-15-,25-24-/t49-/m0/s1
InChI KeyMXMODTVYMFBFLH-WCPHBZGTSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected and Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.7ALOGPS
logP18.64ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count49ChemAxon
Refractivity248.12 m³·mol⁻¹ChemAxon
Polarizability108.32 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-65d89e30ece759308597View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-65d89e30ece759308597View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0atf-0000090020-6a2c7c7f6bce6256cba9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-066r-0094070080-b41c8e0b24e55c8a36cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0093010000-d55d73eb3f6b63349c23View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-1093010000-023c41eda2d78789998eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00or-8760082290-7a95df59806e5391cbe8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ba-9140024300-d7202baa322f9b2fe888View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-2590022000-890ea421422fc7f7f66fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-3b49e6675437b4cdaec8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-3b49e6675437b4cdaec8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0atf-0010090020-53158a0fbb8a5290b9dbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000090-39543117b1776265cab9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000090-39543117b1776265cab9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01x0-0040090040-05416ec0328255f8e2c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-1cd4c0c80270bcd9ea08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-1cd4c0c80270bcd9ea08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000000090-1cd4c0c80270bcd9ea08View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected and Quantified43 +/- 3 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified63 +/- 3 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified196 +/- 4 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified1.6 +/- 0.1 uMNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0047751
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131758593
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. A. Foroutan et al. (2019). A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation). Journal of Agricultural and Food Chemistry.